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NASA NTRS2002

Predicting functional divergence in protein evolution by site-specific rate shifts

Most modern tools that analyze protein evolution allow individual sites to mutate at constant rates over the history of the protein family. However, Walter Fitch observed in the 1970s that, if a protein changes its function, the mutability of individual sites might also change. This observation is captured in the "non-homogeneous gamma model", which extracts functional information from gene families by examining the different rates at which individual sites evolve. This model has recently been coupled with structural and molecular biology to identify sites that are likely to be involved in changing function within the gene family. Applying this to multiple gene families highlights the widespread divergence of functional behavior among proteins to generate paralogs and orthologs.

Review↗

NASA NTRS2019

Medical System Concept of Operations for Mars Exploration Mission-11: Exploration Medical Capability (ExMC) Element - Human Research Program

NASA’s exploration missions to Mars will have durations of 2-3 years and will take humans farther away from Earth than ever before. This will result in a paradigm shift for mission planning, spacecraft design, human systems integration, and in-flight medical care. Constraints on real-time communication, resupply, and medical evacuation are major architectural drivers. These constraints require medical system development to be tightly integrated with mission and vehicle design to provide crew autonomy and enable mission success. This concept of operations provides a common vision of medical care for developing a medical system for Mars exploration missions. It documents an overview of the stakeholder needs and goals of a medical system and provides examples of the types of activities the system will be used for during the mission. Development of the concept of operations considers mission variables such as distance from Earth, duration of mission, time to definitive medical care, communication protocols between crewmembers and ground support, personnel capabilities and skill sets, medical hardware and software, and medical data management. The information provided in this document informs the ExMC Systems Engineering effort to define the functions to be provided by the medical system. In addition, this concept of operations will inform the subsequent systems engineering process of developing technical requirements, system architectures, interfaces, and verification and validation approaches for the medical system. This document supports the closure of ExMC Gap Med01: We do not have a concept of operations for medical care during exploration missions, corresponding to the ExMC-managed human system risk: Risk of Adverse Health Outcomes & Decrements in Performance due to Inflight Medical Conditions. This document is applicable to the ExMC Element Systems Engineering process and may be used for collaboration within the Human Research Program.

Urbina, Michelle↗

DOE OSTI2022

Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning

The pressing need for novel materials that can serve rising demands in solar cell and optoelectronic technologies makes the nexus of halide perovskites, high-throughput computations, and machine learning, very promising. Ever increasing amounts of data on the structure, fundamental properties, and device performance of halide perovskites provide opportunities for learning chemical rules and design principles that make these materials attractive, and applying them across wide chemical spaces. In this work, we show that impurity properties of halide perovskites computed using density functional theory (DFT) can be combined with machine learning (ML) to deliver predictive models and quick identification of optoelectronically active impurity atoms. Our computation lead to the largest reported dataset of the formation energies and charge transition levels of Pb-site impurities in methylammonium lead halide (MAPbX 3 ) perovskites. Descriptors are defined to uniquely represent any impurity atom in any MAPbX 3 compound and mapped to the computed impurity properties using regression techniques such as Gaussian process regression, neural networks, and random forests. We use the best optimized predictive models to make predictions for hundreds of impurities across 9 MAPbX 3 compounds and create lists of dominating impurities, that is, impurities that can shift the equilibrium Fermi level in the perovskite as determined by native point defects. Finally, this accelerated screening powered by computations and machine learning can guide the identification of problematic impurities that may cause undesired recombination of charge carriers, as well as impurities that can be deliberately introduced to tune the perovskite conductivity and resulting photovoltaic absorption.

36 MATERIALS SCIENCE↗

NASA NTRS1999

Quantitative EEG Monitoring of Vigilance: Effects of Sleep Deprivation, Circadian Phase and Sympathetic Activation

Shuttle astronauts typically sleep only 6 to 6.5 hours per day while in orbit. This sleep loss is related to recurrent sleep cycle shifting--due to mission-dependent orbital mechanics and mission duration requirements-- and associated circadian displacement of sleep, the operational demands of space flight, noise and space motion sickness. Such sleep schedules are known to produce poor subjective sleep quality, daytime sleepiness, reduced attention, negative mood, slower reaction times, and impaired daytime alertness. Countermeasures to allow crew members to obtain an adequate amount of sleep and maintain adequate levels of neurobehavioral performance are being developed and investigated. However, it is necessary to develop methods that allow effective and attainable in-flight monitoring of vigilance to evaluate the effectiveness of these countermeasures and to detect and predict online critical decrements in alertness/performance. There is growing evidence to indicate that sleep loss and associated decrements in neurobehavioral function are reflected in the spectral composition of the electroencephalogram (EEG) during wakefulness as well as in the incidence of slow eye movements recorded by the electro-oculogram (EOG). Further-more, our preliminary data indicated that these changes in the EEG during wakefulness are more pronounced when subjects are in a supine posture, which mimics some of the physiologic effects of microgravity. Therefore, we evaluate the following hypotheses: (1) that during a 40-hour period of wakefulness (i.e., one night of total sleep deprivation) neurobehavioral function deteriorates, the incidence of slow eye-movements and EEG power density in the theta frequencies increases especially in frontal areas of the brain; (2) that the sleep deprivation induced deterioration of neurobehavioral function and changes in the incidence of slow eye movements and the spectral composition of the EEG are more pronounced when subjects are in a supine position; and (3) that based on assessment of slow-eye movements and quantitative on-line topographical analyses of EEG during wakefulness an EEG and or EOG parameter can be derived/constructed which accurately predicts changes in neurobehavioral function.

Dijk, Derk-Jan↗

DOE OSTI2024

Alkaloids are associated with increased microbial diversity and metabolic function in poison frogs

Shifts in host-associated microbiomes can impact both host and microbes. It is of interest to understand how perturbations, like the introduction of exogenous chemicals, impact microbiomes. In poison frogs (family Dendrobatidae), the skin microbiome is exposed to alkaloids that the frogs sequester for defense. These alkaloids are antimicrobial; however, their effect on the frogs’ skin microbiome is unknown. To test this, we characterized microbial communities from field-collected dendrobatid frogs. Then, we conducted a laboratory experiment to monitor the effect of the alkaloid decahydroquinoline (DHQ) on the microbiome of two frog species with contrasting alkaloid loads in nature. In both datasets, we found that alkaloid-exposed microbiomes were more phylogenetically diverse, with an increase in diversity among rare taxa. Further, to better understand the isolate-specific response to alkaloids, we cultured microbial isolates from poison frog skin and found that many isolates exhibited enhanced growth or were not impacted by the addition of DHQ. To further explore the microbial response to alkaloids, we sequenced the metagenomes from high- and low-alkaloid frogs and observed a greater diversity of genes associated with nitrogen and carbon metabolism in high-alkaloid frogs. From these data, we hypothesized that some strains may metabolize the alkaloids. We used stable isotope tracing coupled to nanoSIMS (nanoscale secondary ion mass spectrometry), which supported the idea that some of these isolates are able to metabolize DHQ. Together, these data suggest that poison frog alkaloids open new niches for skin-associated microbes with specific adaptations, such as alkaloid metabolism, that enable survival in this environment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

SDSS-IV MaNGA: calibration of astrophysical line-widths in the Hα region using HexPak observations

ABSTRACT We have re-observed $\rm \sim$40 low-inclination, star-forming galaxies from the MaNGA survey (σ ∼ 65 km s−1) at ∼6.5 times higher spectral resolution (σ ∼ 10 km s−1) using the HexPak integral field unit on the WIYN 3.5-m telescope. The aim of these observations is to calibrate MaNGA’s instrumental resolution and to characterize turbulence in the warm interstellar medium and ionized galactic outflows. Here we report the results for the Hα region observations as they pertain to the calibration of MaNGA’s spectral resolution. Remarkably, we find that the previously reported MaNGA line-spread-function (LSF) Gaussian width is systematically underestimated by only 1 per cent. The LSF increase modestly reduces the characteristic dispersion of H ii regions-dominated spectra sampled at 1–2 kpc spatial scales from 23 to 20 km s−1 in our sample, or a 25 per cent decrease in the random-motion kinetic energy. This commensurately lowers the dispersion zeropoint in the relation between line-width and star-formation rate surface-density in galaxies sampled on the same spatial scale. This modest zero-point shift does not appear to alter the power-law slope in the relation between line-width and star-formation rate surface-density. We also show that adopting a scheme whereby corrected line-widths are computed as the square root of the median of the difference in the squared measured line width and the squared LSF Gaussian avoids biases and allows for lower signal-to-noise data to be used reliably.

Chattopadhyay, Sabyasachi↗

DOE OSTI2021

Photophysical properties of zero-dimensional perovskites studied by PBE0 and GW+BSE methods

Due to the exceptional photophysical properties and great potential applications in solid state lighting, zero-dimensional halide perovskites with broadband emitting have recently attracted much attention. In this work, to reveal the origin of the broadband absorption and emission spectra of 0D (C 4 N 2 H 14 Br) 4 SnBr x I 6-x (x = 3), the ground state and exciton dynamics properties have been studied by hybrid PBE0 functional and the GW+BSE method. Different self-trapped excitons (STEs) are obtained, and their emission energies by PBE0 are consistent well with experimental data. By considering the vibrational broadening of emission, our calculated full width at half maximum of emission accords well with the experiment. The absorption of free exciton and STEs is also calculated by considering the quasiparticle and excitonic effect. Our results show that these light-induced trapped states can be observed by experiments, as confirmed in other similar systems by the femtosecond transient absorption spectra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1988

Novae as distance indicators

Nova shells are characteristically prolate with equatorial bands and polar caps. Failure to account for the geometry can lead to large errors in expansion parallaxes for individual novae. When simple prescriptions are used for deriving expansion parallaxes from an ensemble of randomly oriented prolate spheroids, the average distance will be too small by factors of 10 to 15 percent. The absolute magnitudes of the novae will be underestimated and the resulting distance scale will be too small by the same factors. If observations of partially resolved nova shells select for large inclinations, the systematic error in the resulting distance scale could easily be 20 to 30 percent. Extinction by dust in the bulge of M31 may broaden and shift the intrinsic distribution of maximum nova magnitudes versus decay rates. We investigated this possibility by projecting Arp's and Rosino's novae onto a composite B - 6200A color map of M31's bulge. Thirty two of the 86 novae projected onto a smooth background with no underlying structure due to the presence of a dust cloud along the line of sight. The distribution of maximum magnitudes versus fade rates for these unreddened novae is indistinguishable from the distribution for the entire set of novae. It is concluded that novae suffer very little extinction from the filamentary and patchy distribution of dust seen in the bulge of M31. Time average B and H alpha nova luminosity functions are potentially powerful new ways to use novae as standard candles. Modern CCD observations and the photographic light curves of M31 novae found during the last 60 years were analyzed to show that these functions are power laws. Consequently, unless the eruption times for novae are known, the data cannot be used to obtain distances.

Ford, Holland C.↗

NASA NTRS2007

Diurnal Lightning Distributions as Observed by the Optical Transient Detector (OTD) and the Lightning Imaging Sensor (LIS)

Data obtained from the OTD (April 1995 to March 2000) and LIS (December 1997 to December 2005) satellites (70 and 35 degree inclination low earth orbits, respectively) are used to statistically determine the number of flashes in the diurnal cycle both as a function of local and universal time. Also included are global flash density maps. The data are further subdivided by season, continental versus oceanic, night time versus day time, northern versus southern hemisphere, and other regions of interest. The data include corrections for detection efficiency and instrument view time. The data are compared with both the "Carnegie Curve" and the diurnal global thunderstorm contributions from thunderday statistics from different continents, and are found to agree closely in phase and amplitude with the global thunderday statistics. The analysis also indicates that the southern hemisphere spring (September to November) has larger amplitude than the southern hemisphere fall (March to May). This may be due to differences in the contribution from the Brazilian rain forest during these periods. In general, as highlighted by a difference analysis, more lightning is observed in local springtime than the fall for continental locations, while oceanic regions display an opposite effect. For some areas of the world, the peak of diurnal curve appears to be shifted to later in the evening.

Bailey, Jeff C.↗

DOE OSTI2025

Zeta potential measurements of SiO 2 and TiO 2 particles in anionic and cationic surfactant solutions

Zeta potential measurements can provide valuable insights into colloidal stability and may reflect changes in the electrochemical double layer that influence electrocatalysis. In this study, we used zeta potential measurements to monitor and investigate the adsorption behavior of anionic sodium dodecyl sulfate (SDS), cationic dodecyl trimethyl ammonium bromide (DTAB), and cationic cetyl trimethyl ammonium bromide (CTAB) surfactants on SiO 2 and TiO 2 particles in DI water. The zeta potentials of SiO 2 and TiO 2 particles were measured as a function of particle concentration in 1.0 mM, 5.0 mM, and 10.0 mM surfactant solutions. Results indicate that there is no significant adsorption of DS - ions on SiO 2 particles across all SDS concentrations investigated in this study. The zeta potential of TiO 2 particles shifts from negative to positive as particle concentration increases at 1.0 mM SDS, indicating a decrease in DS - ions adsorption per TiO 2 particle. Adsorption plateaus at 5.0 mM SDS for all TiO 2 concentrations studied. In contrast, DTA + and CTA + ions showed clear adsorption on SiO 2 particles, but DTA + exhibited no apparent adsorption on TiO 2 particles. Interestingly, CTA + adsorption on TiO 2 was only evident at higher surfactant concentrations. This study presents a systematic investigation of zeta potential behavior as a function of particle and surfactant concentration, highlighting adsorption saturation and electrostatic reversal. Unlike prior work that was limited to single particle concentration measurements, our approach reveals how surfactant adsorption per particle decreases with increasing surface area. Despite the structural similarity between DTAB and CTAB, this study captured the different adsorption behaviors of both surfactants on SiO 2 and TiO 2 , emphasizing the role of the overall structure of the surfactant on surfactant adsorption behavior. These insights refine the interpretation of zeta potential data and advance understanding of surfactant adsorption on oxide particles. The insight provided in this study about surfactant adsorption on SiO 2 and TiO 2 particles could have important implications for the design of more effective colloidal and catalytic systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Unravelling the mechanism of pressure induced polyamorphic transition in an inorganic molecular glass

The atomic structure of a germanium doped phosphorous selenide glass of composition Ge 2.8 P 57.7 Se 39.5 is determined as a function of pressure from ambient to 24 GPa using Monte-Carlo simulations constrained by high energy x-ray scattering data. The ambient pressure structure consists primarily of P 4 Se 3 molecules and planar edge shared phosphorus rings, reminiscent of those found in red phosphorous as well as a small fraction of locally clustered corner-sharing GeSe 4 tetrahedra. This low-density amorphous phase transforms into a high-density amorphous phase at ~6.3 GPa. The high-pressure phase is characterized by an extended network structure. The polyamorphic transformation between these two phases involves opening of the P 3 ring at the base of the P 4 Se 3 molecules and subsequent reaction with red phosphorus type moieties to produce a cross linked structure. The compression mechanism of the low-density phase involves increased molecular packing, whereas that of the high pressure phase involves an increase in the nearest-neighbor coordination number while the bond angle distributions broaden and shift to smaller angles. The entropy and volume changes associated with this polyamorphic transformation are positive and negative, respectively, and consequently the corresponding Clapeyron slope for this transition would be negative. This result has far reaching implications in our current understanding of the thermodynamics of polyamorphic transitions in glasses and glass-forming liquids.

42 ENGINEERING↗

DOE OSTI2023

Impedance-Based Detection of NO 2 Using Ni-MOF-74: Influence of Competitive Gas Adsorption

Chemically robust, low-power sensors are needed for the direct electrical detection of toxic gases. Metal–organic frameworks (MOFs) offer exceptional chemical and structural tunability to meet this challenge, though further understanding is needed regarding how coadsorbed gases influence or interfere with the electrical response. To probe the influence of competitive gases on trace NO 2 detection in a simulated flue gas stream, a combined structure–property study integrating synchrotron powder diffraction and pair distribution function analyses was undertaken, to elucidate how structural changes associated with gas binding inside Ni-MOF-74 pores correlate with the electrical response from Ni-MOF-74-based sensors. Data were evaluated for 16 gas combinations of N 2 , NO 2 , SO 2 , CO 2 , and H 2 O at 50 °C. Fourier difference maps from a rigid-body Rietveld analysis showed that additional electron density localized around the Ni-MOF-74 lattice correlated with large decreases in Ni-MOF-74 film resistance of up to a factor of 6 × 10 3 , observed only when NO 2 was present. These changes in resistance were significantly amplified by the presence of competing gases, except for CO 2 . Without NO 2 , H 2 O rapidly (<120 s) produced small (1–3×) decreases in resistance, though this effect could be differentiated from the slower adsorption of NO 2 by the evaluation of the MOF’s capacitance. Furthermore, samples exposed to H 2 O displayed a significant shift in lattice parameters toward a larger lattice and more diffuse charge density in the MOF pore. Evaluating the Ni-MOF-74 impedance in real time, NO 2 adsorption was associated with two electrically distinct processes, the faster of which was inhibited by competitive adsorption of CO 2 . Together, this work points to the unique interaction of NO 2 and other specific gases (e.g., H 2 O, SO 2 ) with the MOF’s surface, leading to orders of magnitude decrease in MOF resistance and enhanced NO2 detection. Finally, understanding and leveraging these coadsorbed gases will further improve the gas detection properties of MOF materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Mountain Basin Controls on the Snow-to-Streamflow Signal: An AIC-Weighted Multiple Linear Regression Framework

A regression-based analysis quantifies how basin characteristics modulate the snow-to-streamflow signal. First, we use the ERA5-Land reanalysis gridded product (European Centre for Medium Range Weather Forecasts reanalysis 5 -Land component) for 4,655 hydrologic unit code - 10 (HUC10) mountain basins across the western United States (US) for water years 1987–2024. Linear regressions are performed for peak snow water equivalent (SWE) and annual streamflow for each mountain basin. Models use ordinary least squares in Python’s statsmodels package. After which, an Akaike Information Criterion (AIC)–weighted ensemble multiple linear regression (MLR) framework with 47 watershed traits is used to predict the linear regression coefficient of determination (r-squared) defining the ability of peak SWE to predict annual streamflow across all mountain basin. Predictor sets are constrained to avoid multicollinearity by excluding models with variance inflation factors (VIF) greater than 5. Mountain basin traits included in the MLR include seasonal climate, topography, vegetation type and structure, and bedrock geology. Accepted models are considered if their AIC is within 2.0 of the model with the minimum AIC, or best model. To compare predictor influence across acceptable models, we computed standardized regression coefficients. To evaluate structural redundancy among models, we constructed binary inclusion vectors for each acceptable model, denoting whether a predictor was present (1) or absent (0). Core predictor variables are defined as occurring in at least 67% of the acceptable models. For this regional analysis, only one model was found acceptable, with higher snow-to-streamflow translation (higher r-squared) occurring in colder mountain basins with higher relative winter precipitation, more snow accumulation and a lower fraction of annual precipitation that falls in the spring and summer. The second component of the data package uses previously published, high-resolution output from an integrated hydrological model of the East River watershed using the U.S. Geological Survey Groundwater and Surface water Flow model (GSFLOW, doi:10.15485/1998576). East River MLR expands upon the approach described above to explore the response of five streamflow metrics—annual streamflow, runoff efficiency, 7-day minimum flow, low-flow duration, and non-perennial stream fraction to snow system indicators including peak SWE, snow-covered area, snow disappearance date, and the fraction of basin area characterized by low-to-no snow, as well as seasonal precipitation and temperature, and annual hydrologic variables representing soil moisture, evapotranspiration (ET), the partitioning of incoming precipitation to evapotranspiration (ET/P), groundwater storage, and groundwater inflow to streams. MLR was done on all water years (P0: 1987-2024) and for each period as determined in the split analysis using pooled regression techniques (P1: 1987-2011 and P2: 2012-2024) to evaluate shifting predictor variable emphasis on streamflow generation. Results indicate that since 2012, peak SWE has lost statistical strength in its prediction of annual streamflow and runoff efficiency, and the indirect influence of spring temperature has emerged as critically important. Low-flow metrics remain largely influenced by soil moisture, vegetation water use and groundwater inflows with summer precipitation becoming a direct influence on minimum summer flow. Together, these data and Python-based analysis tools provide a framework for identifying the key watershed characteristics that control how streamflow responds to snow from year to year. The package also helps quantify uncertainty in statistical models and assess how snow–streamflow relationships vary across regions and over time. This dataset contains comma-separated values files (.csv), text files (.txt), python code files (.py), figure files (.png), and shapefiles (.cpg, .dbf, .prj, .sbn, .sbx, .shp, .xml). Further details on file contents and MLR execution can be found in the readme file and the FLMD files. Work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1995

Use of AIRSAR to identify woody shrub invasion and other indicators of desertification in the Jornada LTER

The replacement of semidesert grassland by woody shrubland is a widespread form of desertification. This change in physiognomy and species composition tends to sharply reduce the productivity of the land for grazing by domestic livestock, increase soil erosion and reduce soil fertility, and greatly alter many other aspects of ecosystem structure and functioning. Remote sensing methods are needed to assess and monitor shrubland encroachment. Detection of woody shrubs at low density would provide a particularly useful baseline on which to access changes, because an initially low shrub density often tends to increase even after cessation of the disturbance (e.g., overgrazing, drought, or fire suppression) responsible for triggering the initial stages of the invasion (Grover and Musick, 1990). Limited success has been achieved using optical remote sensing. In contrast to other forms of desertification, biomass does not consistently decrease with a shift from grassland to shrubland. Estimation of green vegetation amount (e.g., by NDVI) is thus of limited utility, unless the shrubs and herbaceous plants differ consistently in phenology and the area can be viewed during a season when only one of these is green. The objective of this study was to determine if the potential sensitivity of active microwave remote sensing to vegetation structure could be used to assess the degree of shrub invasion of grassland. Polarimetric Airborne Synthetic Aperture Radar (AIRSAR) data were acquired for a semiarid site containing varied mixtures of shrubs and herbaceous vegetation and compared with ground observations of vegetation type and other landsurface characteristics. In this preliminary report we examine the response of radar backscatter intensity to shrub density. The response of other multipolarization parameters will be examined in future work.

Musick, H. Brad↗

NASA NTRS2002

Effects of Interannual Climate Variability on Water Availability and Productivity in Capoeira and Crops Under Traditional and Alternative Shifting Cultivation

Regenerating forests play an important role in long-term carbon sequestration and sustainable landuse as they act as potentially important carbon and nutrient sinks during the shifting agriculture fallow period. The long-term functioning of capoeira. is increasingly threatened by a shortening fallow period during shifting cultivation due to demographic pressures and associated increased vulnerability to severe climatic events. Declining productivity and functioning of fallow forests of shifting cultivation combined with progressive loss of nutrients by successive burning and cropping activities has resulted in declining agricultural productivity. In addition to the effects of intense land use practices, droughts associated with El Nino events are becoming more frequent and severe in moist tropical forests and negative effects on capoeira productivity could be considerable. In Igarape-Acu (near Belem, Para), we hypothesize that experimental alternative landuse/clearing practices (mulching and fallow vegetation improvement by planting with fast-growing leguminous tree species) may make capoeira and agriculture more resilient to the effects of agricultural pressures and drought through (1) increased biomass, soil organic matter and associated increase in soil water storage, and nutrient retention and (2) greater rooting depth of trees planted for fallow improvement. This experimental practice (moto mechanized chop-and-mulch with fallow improvement) has resulted increased soil moisture during the cropping phase, reduced loss of nutrients and organic matter, and higher rates of secondary-forest biomass accumulation. We present preliminary data on water relations during the dry season of 2001 in capoeira and crops for both traditional slash-and-burn and alternative chop-and-mulch practices. These data will be used to test IKONOS data for the detection of moisture status differences. The principal goal of the research is to determine the extent to which capoeira and agricultural fields are susceptible to extreme climate events (drought) under contrasting landuse/clearing practices.

Guild, Liane S.↗

DOE OSTI2022

Field Study of Grid-connected Heat Pump Water Heaters in the Southeast U.S.: The Next Right Thing

The integration of grid-connected functionality and advanced control algorithms into heat pump water heaters (HPWH) offers the capability to shift load with minimal customer impact. This capability provides a flexible grid resource to utilities, while the increased energy efficiency of HPWHs offers customers a lower electric bill. The combined utility/customer value from grid-connected HPWHs is compelling in the Southeast U.S. where residential electric water heating is prevalent and utility load management is common. This paper presents the results of a HPWH load shifting study conducted in Central Florida using the CTA-2045 standard. Building upon previous research in the Pacific Northwest, this study consisted of approximately 45 occupied homes equipped with HPWHs undergoing load shifting strategies weekly for over a year. Curtailment durations ranged from three to five hours in the morning, and four to five hours in the evening to coincide with high-value periods for utility coincident load for system-wide electric demand reductions. During the morning and afternoon, a one- or two-hour load-up event preceded curtailment. Baseline data were collected across varied Florida weather in which no load shifting events were implemented. Results from traditional load shifting strategies were analyzed across seasons and used to devise unique load shifting approaches to increase renewable energy use during periods of high solar energy generation. Regional impacts are forecasted for large-scale implementation of strategies. Lessons learned and recommendations are also provided for how utilities, manufacturers, and regional planners can maximize load shifting benefits from grid-connected HPWHs.

Heat pump water heaters, residential building, loa↗

DOE OSTI2025

A Modified Model Dielectric Function for Analyzing Optical Spectra of InGaN Nanofilms on Sapphire Substrates

Due to a lower InN bandgap energy Eg~0.7 eV, InxGa1−xN/Sapphire epifilms are considered valuable in the development of low-dimensional heterostructure-based photonic devices. Adjusting the composition x and thickness d in epitaxially grown films has offered many possibilities of light emission across a wide spectral range, from ultraviolet through visible into near-infrared regions. Optical properties have played important roles in making semiconductor materials useful in electro-optic applications. Despite the efforts to grow InxGa1−xN/Sapphire samples, no x- and d-dependent optical studies exist for ultrathin films. Many researchers have used computationally intensive methods to study the electronic band structures Ejk→, and subsequently derive optical properties. By including inter-band transitions at critical points from Ejk→, we have developed a semiempirical approach to comprehend the optical characteristics of InN, GaN and InxGa1−xN. Refractive indices of InxGa1−xN and sapphire substrate are meticulously integrated into a transfer matrix method to simulate d- and x-dependent reflectivity RE and transmission TE spectra of nanostructured InxGa1−xN/Sapphire epifilms. Analyses of RE and TE have offered accurate x-dependent shifts of energy gaps for InxGa1−xN (x = 0.5, 0.7) in excellent agreement with the experimental data.

Talwar, Devki N. (ORCID:0000000202723195)↗

DOE OSTI2020

Structural analysis of a new carotenoid-binding protein: the C-terminal domain homolog of the OCP

Abstract The Orange Carotenoid Protein (OCP) is a water-soluble protein that governs photoprotection in many cyanobacteria. The 35 kDa OCP is structurally and functionally modular, consisting of an N-terminal effector domain (NTD) and a C-terminal regulatory domain (CTD); a carotenoid spans the two domains. The CTD is a member of the ubiquitous Nuclear Transport Factor-2 (NTF2) superfamily (pfam02136). With the increasing availability of cyanobacterial genomes, bioinformatic analysis has revealed the existence of a new family of proteins, homologs to the CTD, the C-terminal domain-like carotenoid proteins (CCPs). Here we purify holo-CCP2 directly from cyanobacteria and establish that it natively binds canthaxanthin (CAN). We use small-angle X-ray scattering (SAXS) to characterize the structure of this carotenoprotein in two distinct oligomeric states. A single carotenoid molecule spans the two CCPs in the dimer. Our analysis with X-ray footprinting-mass spectrometry (XFMS) identifies critical residues for carotenoid binding that likely contribute to the extreme red shift (ca. 80 nm) of the absorption maximum of the carotenoid bound by the CCP2 dimer and a further 10 nm shift in the tetramer form. These data provide the first structural description of carotenoid binding by a protein consisting of only an NTF2 domain.

59 BASIC BIOLOGICAL SCIENCES↗